2-[(4aR,7aS)-6,6-dioxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 340728
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(nn3)c3ccccc3)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H20N4O5S/c22-16(23)9-21-7-6-20(13-10-27(24,25)11-14(13)21)8-15-18-19-17(26-15)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,22,23)/t13-,14+/m0/s1
• InChIKey: CYOACTDGNVZCFX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-6,6-dioxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-6,6-dioxido-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: -1.340649
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.0391033
• LogD (pH = 7.4): -4.0355897
• Log P: -2.9634647
• 摩尔折射率: 107.0318 cm^3
• 极化性: 38.661434 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -0.02
• LOG S: -4.11
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5